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CIF file

# This CIF file was created by TO_anneal version 1.009

data_106_2_5536_bgbmin.cif
# energy = 0.863771
#FD = 30.37 T-atoms/1000 Angstroms^3

_cell_length_a           10.4636
_cell_length_b           10.4636
_cell_length_c           4.8112
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 b c'
_symmetry_Int_Tables_number 106

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12631 0.09192 0.00000
O O_11_1 0.49042 0.37801 0.18856
O O_12_1 0.20903 0.23168 0.07584
O O_12_2 0.27827 0.49811 0.16455
Si Si2 0.17857 0.38567 0.22001
O O_22_1 0.08033 0.40512 0.00028

_iza_sc_Energy_eV_TO2 = 0.863771

_iza_sc_FrameworkDensity = 30.374051

_iza_sc_avgTD10 = 1220.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 80 115 156 211 268 327 404 485 564 661 764 
1 4 10 24 42 70 112 152 194 260 328 390 468 560 650 752

loop_
_iza_sc_VertexSymbols
4.4.8_{3}.8_{5}.8_{5}.8_{5}
4.4.8_{6}.12_{60}.8_{10}.8_{10}

#MMJT_TO_anneal_parms 19 10.463639499 4.811181297 0.126309805 0.091924816 0.178566138 0.385667488 0.220006165 0.490419725 0.378011396 0.188556436 0.209028506 0.231678273 0.075843539 0.278268342 0.498105283 0.164554150 0.080326647 0.405124075 0.000275210 0.863771310
# Graph Descriptor
# 106
# 2
# 0 0 
# 4
# 0 5 0
# 0 0 1
# 0 16 1
# 1 17 1

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106_2_5536 Dupes Run TOTOPOL

CIF file